[1-({1-[(trimethylpyrazin-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 858048
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1nc(cn1CC1CCN(Cc2nc(c(nc2C)C)C)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)Cc1nc(C)c(nc1C)C
• InChI: InChI=1S/C17H26N6O/c1-12-13(2)19-17(14(3)18-12)10-22-6-4-15(5-7-22)8-23-9-16(11-24)20-21-23/h9,15,24H,4-8,10-11H2,1-3H3
• InChIKey: IJSZXXHRPZLBNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(trimethylpyrazin-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-({1-[(trimethylpyrazin-2-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanol
• 别名: [1-({1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

Provided by Chembridge

• Log P: -0.16
• LOG S: -1.77
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 103.4323 cm^3
• 极化性: 35.43034 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.904898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3789237
• LogD (pH = 7.4): -0.7526965
• Log P: -0.41353032